Abstract
A three-dimensional rotationally inelastic scattering model for hydrogen-glycine was established in which the glycine is treated as a rigid rotor with geometries fixed at its energy minimum. A three-dimensional potential energy surface was constructed based on the local numerical fitting of energy points obtained from a B3YLP DFT calculation. Time-dependent quantum scattering calculations were carried out and state-to-state rotational transition probability was obtained.
Original language | English (US) |
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Pages (from-to) | 2716-2722 |
Number of pages | 7 |
Journal | Journal of Chemical Physics |
Volume | 118 |
Issue number | 6 |
DOIs | |
State | Published - Feb 8 2003 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry